CHEBI:197082 - Desglucoparillin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Desglucoparillin
ChEBI ID CHEBI:197082
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C45H74O17
Net Charge 0
Average Mass 887.070
Monoisotopic Mass 886.49260
InChI InChI=1S/C45H74O17/c1-19-8-13-45(56-17-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)58-42-38(54)35(51)39(61-41-37(53)33(49)31(47)21(3)57-41)29(60-42)18-55-40-36(52)34(50)32(48)28(16-46)59-40/h19-42,46-54H,6-18H2,1-5H3
InChIKey UBMCTHWOOSUTHL-UHFFFAOYSA-N
SMILES O1C2C(C3(C(C4C(C5(C(CC4)CC(OC6OC(C(OC7OC(C(O)C(O)C7O)C)C(O)C6O)COC8OC(C(O)C(O)C8O)CO)CC5)C)CC3)C2)C)C(C19OCC(CC9)C)C
Metabolite of Species Details
Cannabis sativa (NCBI:txid3483) Found in inflorescence (BTO:0000628). of strain Cannabis sativa var. DMG265 See: MetaboLights Study
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via saponin )
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ChEBI Ontology
Outgoing Desglucoparillin (CHEBI:197082) is a steroid saponin (CHEBI:61655)
IUPAC Name
2-[4,5-dihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Manual Xrefs Databases
370654 ChemSpider
HMDB0038382 HMDB
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